E013-1978 Screening compound: 3-[(1-benzyl-4-piperidyl)amino]-5-(3-bromophenyl)-4-methyl-1H-1lambda~6~-isothiazole-1,1-dione

E013-1978 Screening compound: 3-[(1-benzyl-4-piperidyl)amino]-5-(3-bromophenyl)-4-methyl-1H-1lambda~6~-isothiazole-1,1-dione
E013-1978 Screening compound: 3-[(1-benzyl-4-piperidyl)amino]-5-(3-bromophenyl)-4-methyl-1H-1lambda~6~-isothiazole-1,1-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound E013-1978
3-[(1-benzyl-4-piperidyl)amino]-5-(3-bromophenyl)-4-methyl-1H-1lambda~6~-isothiazole-1,1-dione

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

E013-1978

Molecular Formula

C22H24BrN3O2S (C22 H24 BrN3 O2 S)

Compound Name

3-[(1-benzyl-4-piperidyl)amino]-5-(3-bromophenyl)-4-methyl-1H-1lambda~6~-isothiazole-1,1-dione

IUPAC name

3-[(1-benzylpiperidin-4-yl)amino]-5-(3-bromophenyl)-4-methyl-1lambda62-thiazole-11-dione

SMILES

CC(C(NC1CCN(Cc2ccccc2)CC1)=N1)=C(c2cccc(Br)c2)S1(=O)=O

InChI

InChI=1S/C22H24BrN3O2S/c1-16-21(18-8-5-9-19(23)14-18)29(27,28)25-22(16)24-20-10-12-26(13-11-20)15-17-6-3-2-4-7-17/h2-9,14,20H,10-13,15H2,1H3,(H,24,25)

InChI Key

WBCYAPUALFEQFB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14837634

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

474.42

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.169

Distribution Coefficient, logD

3.238

Water Solubility, LogSw

-4.16

Polar Surface Area

55.432

Acid Dissociation Constant (pKa)

14.35

Base Dissociation Constant (pKb)

8.28

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

31.80

E013-1978 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with E013-1978 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E013-1978?
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What is the minimum amount of E013-1978 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E013-1978
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E013-1978
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of E013-1978 available by request